#DFF:MSD
#Model Structure Data File    Energy = 17.962668
PBC:   19.703771   19.703771   19.703771   90.000000   90.000000   90.000000  
180
1      C0     6    c2           c_4   -0.129000   0.274935    -1.285553    -8.071820     1    UNK       1
2      C1     6    c1           c_4    0.257700   0.220847    -0.116225    -7.094656     1    UNK       2
3      O2     8    o5           o_2   -0.682500   0.685366    -0.493056    -5.807838     1    UNK       2
4      H3     1    h3           h_1    0.043000   0.721211    -2.201624    -7.621543     1    UNK       1
5      H4     1    h3           h_1    0.043000  -0.766922    -1.510128    -8.394479     1    UNK       1
6      H5     1    h3           h_1    0.043000   0.880088    -0.980142    -8.957560     1    UNK       1
7      H6     1    h3           h_1    0.043000  -0.844396     0.204267    -7.010726     1    UNK       2
8      H7     1    h3           h_1    0.043000   0.839092     0.730845    -7.477906     1    UNK       2
9      H8     1    h4           h_1p   0.338800   0.369093    -1.454114    -5.722630     1    UNK       2
10     C0     6    c2           c_4   -0.129000   7.067797     4.635293    -7.040611     2    UNK       3
11     C1     6    c1           c_4    0.257700   7.514482     6.089321    -6.925536     2    UNK       4
12     O2     8    o5           o_2   -0.682500   6.413487     6.979915    -6.835332     2    UNK       4
13     H3     1    h3           h_1    0.043000   5.959751     4.524394    -7.009539     2    UNK       3
14     H4     1    h3           h_1    0.043000   7.445350     4.240568    -8.011320     2    UNK       3
15     H5     1    h3           h_1    0.043000   7.519623     4.056572    -6.200991     2    UNK       3
16     H6     1    h3           h_1    0.043000   8.096468     6.334606    -7.845057     2    UNK       4
17     H7     1    h3           h_1    0.043000   8.163284     6.216156    -6.026143     2    UNK       4
18     H8     1    h4           h_1p   0.338800   5.705530     6.548230    -7.422030     2    UNK       4
19     C0     6    c2           c_4   -0.129000   0.365062     6.325027    -8.170510     3    UNK       5
20     C1     6    c1           c_4    0.257700   0.461739     6.410264    -6.651799     3    UNK       6
21     O2     8    o5           o_2   -0.682500   0.435585     5.128523    -6.052155     3    UNK       6
22     H3     1    h3           h_1    0.043000   0.295612     5.275185    -8.538777     3    UNK       5
23     H4     1    h3           h_1    0.043000  -0.545227     6.882001    -8.488906     3    UNK       5
24     H5     1    h3           h_1    0.043000   1.271730     6.806888    -8.604666     3    UNK       5
25     H6     1    h3           h_1    0.043000  -0.426233     6.981917    -6.292665     3    UNK       6
26     H7     1    h3           h_1    0.043000   1.397581     6.943472    -6.357570     3    UNK       6
27     H8     1    h4           h_1p   0.338800  -0.229478     4.607336    -6.614399     3    UNK       6
28     C0     6    c2           c_4   -0.129000  -6.483986    -7.806975    -1.482689     4    UNK       7
29     C1     6    c1           c_4    0.257700  -6.321474    -6.672333    -0.474792     4    UNK       8
30     O2     8    o5           o_2   -0.682500  -5.700841    -7.107466     0.723079     4    UNK       8
31     H3     1    h3           h_1    0.043000  -6.059544    -8.769867    -1.117936     4    UNK       7
32     H4     1    h3           h_1    0.043000  -7.572111    -7.939578    -1.678220     4    UNK       7
33     H5     1    h3           h_1    0.043000  -5.971997    -7.513528    -2.429589     4    UNK       7
34     H6     1    h3           h_1    0.043000  -7.341613    -6.299081    -0.223333     4    UNK       8
35     H7     1    h3           h_1    0.043000  -5.720763    -5.845874    -0.924796     4    UNK       8
36     H8     1    h4           h_1p   0.338800  -6.069877    -8.042278     0.859233     4    UNK       8
37     C0     6    c2           c_4   -0.129000  -5.291267    -7.842408    -7.643965     5    UNK       9
38     C1     6    c1           c_4    0.257700  -6.223579    -6.713052    -7.217948     5    UNK      10
39     O2     8    o5           o_2   -0.682500  -6.907610    -7.017595    -6.012747     5    UNK      10
40     H3     1    h3           h_1    0.043000  -5.283411    -8.688475    -6.919406     5    UNK       9
41     H4     1    h3           h_1    0.043000  -5.633375    -8.215685    -8.636330     5    UNK       9
42     H5     1    h3           h_1    0.043000  -4.259145    -7.431143    -7.734736     5    UNK       9
43     H6     1    h3           h_1    0.043000  -6.979537    -6.586525    -8.028076     5    UNK      10
44     H7     1    h3           h_1    0.043000  -5.647357    -5.764928    -7.091607     5    UNK      10
45     H8     1    h4           h_1p   0.338800  -7.049626    -8.021324    -6.071709     5    UNK      10
46     C0     6    c2           c_4   -0.129000  -6.313087    -0.961092     4.945497     6    UNK      11
47     C1     6    c1           c_4    0.257700  -5.598032    -0.529896     6.220888     6    UNK      12
48     O2     8    o5           o_2   -0.682500  -6.482078    -0.473035     7.324417     6    UNK      12
49     H3     1    h3           h_1    0.043000  -7.400273    -1.150045     5.100310     6    UNK      11
50     H4     1    h3           h_1    0.043000  -6.195007    -0.146212     4.195004     6    UNK      11
51     H5     1    h3           h_1    0.043000  -5.827967    -1.888473     4.562771     6    UNK      11
52     H6     1    h3           h_1    0.043000  -5.208253     0.499238     6.041632     6    UNK      12
53     H7     1    h3           h_1    0.043000  -4.752087    -1.220852     6.451842     6    UNK      12
54     H8     1    h4           h_1p   0.338800  -7.401239    -0.385684     6.895908     6    UNK      12
55     C0     6    c2           c_4   -0.129000  -6.019490     4.947330     5.349073     7    UNK      13
56     C1     6    c1           c_4    0.257700  -5.659923     6.178377     6.174303     7    UNK      14
57     O2     8    o5           o_2   -0.682500  -6.718459     6.587072     7.024248     7    UNK      14
58     H3     1    h3           h_1    0.043000  -7.052654     4.584577     5.554442     7    UNK      13
59     H4     1    h3           h_1    0.043000  -5.929232     5.216774     4.271718     7    UNK      13
60     H5     1    h3           h_1    0.043000  -5.293927     4.137155     5.594673     7    UNK      13
61     H6     1    h3           h_1    0.043000  -5.431494     7.010063     5.466861     7    UNK      14
62     H7     1    h3           h_1    0.043000  -4.758932     5.956183     6.793592     7    UNK      14
63     H8     1    h4           h_1p   0.338800  -7.531350     6.514804     6.419446     7    UNK      14
64     C0     6    c2           c_4   -0.129000   0.282670     7.116084    -0.841161     8    UNK      15
65     C1     6    c1           c_4    0.257700   0.126696     5.942467     0.119270     8    UNK      16
66     O2     8    o5           o_2   -0.682500   0.781246     4.780015    -0.357222     8    UNK      16
67     H3     1    h3           h_1    0.043000   0.871781     6.854741    -1.750645     8    UNK      15
68     H4     1    h3           h_1    0.043000  -0.737516     7.436280    -1.152045     8    UNK      15
69     H5     1    h3           h_1    0.043000   0.786149     7.950383    -0.301066     8    UNK      15
70     H6     1    h3           h_1    0.043000  -0.963814     5.721550     0.194096     8    UNK      16
71     H7     1    h3           h_1    0.043000   0.525166     6.208473     1.127855     8    UNK      16
72     H8     1    h4           h_1p   0.338800   0.765889     4.883865    -1.367214     8    UNK      16
73     C0     6    c2           c_4   -0.129000   6.476785    -1.313166    -7.934873     9    UNK      17
74     C1     6    c1           c_4    0.257700   6.831137    -0.106427    -7.070499     9    UNK      18
75     O2     8    o5           o_2   -0.682500   7.582168    -0.473106    -5.923489     9    UNK      18
76     H3     1    h3           h_1    0.043000   6.874040    -2.267906    -7.520090     9    UNK      17
77     H4     1    h3           h_1    0.043000   5.366590    -1.376229    -7.996849     9    UNK      17
78     H5     1    h3           h_1    0.043000   6.900527    -1.153636    -8.953933     9    UNK      17
79     H6     1    h3           h_1    0.043000   5.869759     0.345076    -6.730930     9    UNK      18
80     H7     1    h3           h_1    0.043000   7.405548     0.640998    -7.669536     9    UNK      18
81     H8     1    h4           h_1p   0.338800   7.242039    -1.404366    -5.704883     9    UNK      18
82     C0     6    c2           c_4   -0.129000   6.497065    -1.841275     5.989475     10   UNK      19
83     C1     6    c1           c_4    0.257700   7.048764    -0.460488     5.650919     10   UNK      20
84     O2     8    o5           o_2   -0.682500   7.402192     0.270193     6.814363     10   UNK      20
85     H3     1    h3           h_1    0.043000   6.478157    -2.038758     7.086017     10   UNK      19
86     H4     1    h3           h_1    0.043000   5.460506    -1.903337     5.587484     10   UNK      19
87     H5     1    h3           h_1    0.043000   7.138953    -2.606688     5.493746     10   UNK      19
88     H6     1    h3           h_1    0.043000   6.253800     0.103238     5.107606     10   UNK      20
89     H7     1    h3           h_1    0.043000   7.945362    -0.566165     4.994296     10   UNK      20
90     H8     1    h4           h_1p   0.338800   6.601650     0.150476     7.425071     10   UNK      20
91     C0     6    c2           c_4   -0.129000  -7.169966    -0.360084    -7.696045     11   UNK      21
92     C1     6    c1           c_4    0.257700  -5.923643    -0.141855    -6.841551     11   UNK      22
93     O2     8    o5           o_2   -0.682500  -5.373084    -1.361662    -6.373413     11   UNK      22
94     H3     1    h3           h_1    0.043000  -7.444115    -1.435654    -7.791804     11   UNK      21
95     H4     1    h3           h_1    0.043000  -8.014359     0.184247    -7.214490     11   UNK      21
96     H5     1    h3           h_1    0.043000  -6.980984     0.063053    -8.710420     11   UNK      21
97     H6     1    h3           h_1    0.043000  -6.244316     0.451203    -5.953647     11   UNK      22
98     H7     1    h3           h_1    0.043000  -5.152571     0.426110    -7.415062     11   UNK      22
99     H8     1    h4           h_1p   0.338800  -6.176779    -1.983976    -6.418143     11   UNK      22
100    C0     6    c2           c_4   -0.129000  -6.605296     6.456284    -1.467762     12   UNK      23
101    C1     6    c1           c_4    0.257700  -5.937738     6.355816    -0.101227     12   UNK      24
102    O2     8    o5           o_2   -0.682500  -5.937852     5.025442     0.392239     12   UNK      24
103    H3     1    h3           h_1    0.043000  -6.932200     5.465494    -1.858918     12   UNK      23
104    H4     1    h3           h_1    0.043000  -7.496573     7.115540    -1.360874     12   UNK      23
105    H5     1    h3           h_1    0.043000  -5.882916     6.912539    -2.183500     12   UNK      23
106    H6     1    h3           h_1    0.043000  -6.524704     6.993413     0.601351     12   UNK      24
107    H7     1    h3           h_1    0.043000  -4.886912     6.729889    -0.156600     12   UNK      24
108    H8     1    h4           h_1p   0.338800  -6.747424     4.600678    -0.053115     12   UNK      24
109    C0     6    c2           c_4   -0.129000   5.792332    -7.695718     5.957449     13   UNK      25
110    C1     6    c1           c_4    0.257700   6.951072    -6.703981     5.927674     13   UNK      26
111    O2     8    o5           o_2   -0.682500   8.098876    -7.209021     6.589239     13   UNK      26
112    H3     1    h3           h_1    0.043000   6.046034    -8.638118     6.494684     13   UNK      25
113    H4     1    h3           h_1    0.043000   4.937077    -7.202991     6.471581     13   UNK      25
114    H5     1    h3           h_1    0.043000   5.508455    -7.937318     4.907175     13   UNK      25
115    H6     1    h3           h_1    0.043000   6.616806    -5.783406     6.461958     13   UNK      26
116    H7     1    h3           h_1    0.043000   7.214390    -6.450270     4.872904     13   UNK      26
117    H8     1    h4           h_1p   0.338800   7.714757    -7.750067     7.356060     13   UNK      26
118    C0     6    c2           c_4   -0.129000  -5.686479    -0.455116    -1.557334     14   UNK      27
119    C1     6    c1           c_4    0.257700  -6.239887    -0.109996    -0.178420     14   UNK      28
120    O2     8    o5           o_2   -0.682500  -6.537491    -1.264476     0.593573     14   UNK      28
121    H3     1    h3           h_1    0.043000  -5.557210    -1.552405    -1.702640     14   UNK      27
122    H4     1    h3           h_1    0.043000  -6.394649    -0.063038    -2.321660     14   UNK      27
123    H5     1    h3           h_1    0.043000  -4.698355     0.049255    -1.672377     14   UNK      27
124    H6     1    h3           h_1    0.043000  -7.176140     0.478944    -0.323216     14   UNK      28
125    H7     1    h3           h_1    0.043000  -5.493658     0.510356     0.373083     14   UNK      28
126    H8     1    h4           h_1p   0.338800  -6.962226    -1.891983    -0.079041     14   UNK      28
127    C0     6    c2           c_4   -0.129000   7.263432     0.282694    -1.233095     15   UNK      29
128    C1     6    c1           c_4    0.257700   6.602444    -0.389947    -0.034886     15   UNK      30
129    O2     8    o5           o_2   -0.682500   7.059578    -1.717762     0.156149     15   UNK      30
130    H3     1    h3           h_1    0.043000   7.990152    -0.384830    -1.751566     15   UNK      29
131    H4     1    h3           h_1    0.043000   6.462887     0.575183    -1.949698     15   UNK      29
132    H5     1    h3           h_1    0.043000   7.795480     1.194461    -0.874916     15   UNK      29
133    H6     1    h3           h_1    0.043000   5.506494    -0.427464    -0.237506     15   UNK      30
134    H7     1    h3           h_1    0.043000   6.796703     0.205657     0.889843     15   UNK      30
135    H8     1    h4           h_1p   0.338800   7.118546    -2.080358    -0.791442     15   UNK      30
136    C0     6    c2           c_4   -0.129000   1.570075    -7.793563     6.167418     16   UNK      31
137    C1     6    c1           c_4    0.257700   0.346402    -7.050332     5.639989     16   UNK      32
138    O2     8    o5           o_2   -0.682500  -0.588341    -6.769640     6.667532     16   UNK      32
139    H3     1    h3           h_1    0.043000   1.512402    -7.988726     7.262993     16   UNK      31
140    H4     1    h3           h_1    0.043000   1.637865    -8.765550     5.628190     16   UNK      31
141    H5     1    h3           h_1    0.043000   2.474606    -7.180203     5.949987     16   UNK      31
142    H6     1    h3           h_1    0.043000  -0.146547    -7.712376     4.890235     16   UNK      32
143    H7     1    h3           h_1    0.043000   0.657440    -6.096023     5.150889     16   UNK      32
144    H8     1    h4           h_1p   0.338800  -0.528120    -7.579090     7.276663     16   UNK      32
145    C0     6    c2           c_4   -0.129000  -7.008859    -6.752803     5.316645     17   UNK      33
146    C1     6    c1           c_4    0.257700  -5.804749    -6.782478     6.250154     17   UNK      34
147    O2     8    o5           o_2   -0.682500  -5.692443    -8.033547     6.906318     17   UNK      34
148    H3     1    h3           h_1    0.043000  -7.574191    -7.713314     5.301690     17   UNK      33
149    H4     1    h3           h_1    0.043000  -7.692230    -5.946459     5.667570     17   UNK      33
150    H5     1    h3           h_1    0.043000  -6.651510    -6.520922     4.286345     17   UNK      33
151    H6     1    h3           h_1    0.043000  -5.980175    -6.003111     7.027613     17   UNK      34
152    H7     1    h3           h_1    0.043000  -4.860261    -6.558736     5.697335     17   UNK      34
153    H8     1    h4           h_1p   0.338800  -6.598712    -8.468443     6.755238     17   UNK      34
154    C0     6    c2           c_4   -0.129000   6.481948     6.488512     5.130501     18   UNK      35
155    C1     6    c1           c_4    0.257700   7.246817     6.361405     6.440402     18   UNK      36
156    O2     8    o5           o_2   -0.682500   7.220613     5.032325     6.929725     18   UNK      36
157    H3     1    h3           h_1    0.043000   6.031435     5.526275     4.795147     18   UNK      35
158    H4     1    h3           h_1    0.043000   5.665967     7.230412     5.284742     18   UNK      35
159    H5     1    h3           h_1    0.043000   7.181447     6.859162     4.345419     18   UNK      35
160    H6     1    h3           h_1    0.043000   6.721120     7.006998     7.182465     18   UNK      36
161    H7     1    h3           h_1    0.043000   8.304055     6.703985     6.325822     18   UNK      36
162    H8     1    h4           h_1p   0.338800   6.434953     4.602498     6.449839     18   UNK      36
163    C0     6    c2           c_4   -0.129000   6.746379     5.214410    -1.437285     19   UNK      37
164    C1     6    c1           c_4    0.257700   6.636216     6.370422    -0.446648     19   UNK      38
165    O2     8    o5           o_2   -0.682500   7.504031     6.210342     0.662895     19   UNK      38
166    H3     1    h3           h_1    0.043000   7.481473     4.441284    -1.116177     19   UNK      37
167    H4     1    h3           h_1    0.043000   5.740296     4.745487    -1.528244     19   UNK      37
168    H5     1    h3           h_1    0.043000   7.055854     5.626606    -2.426435     19   UNK      37
169    H6     1    h3           h_1    0.043000   5.586519     6.388595    -0.069292     19   UNK      38
170    H7     1    h3           h_1    0.043000   6.867167     7.334673    -0.959561     19   UNK      38
171    H8     1    h4           h_1p   0.338800   7.460660     5.215768     0.861593     19   UNK      38
172    C0     6    c2           c_4   -0.129000   0.545539    -1.651811     5.394510     20   UNK      39
173    C1     6    c1           c_4    0.257700   0.781580    -0.274023     6.008012     20   UNK      40
174    O2     8    o5           o_2   -0.682500  -0.046169    -0.038116     7.135422     20   UNK      40
175    H3     1    h3           h_1    0.043000  -0.233822    -2.233561     5.938413     20   UNK      39
176    H4     1    h3           h_1    0.043000   0.225010    -1.507324     4.338044     20   UNK      39
177    H5     1    h3           h_1    0.043000   1.504835    -2.218798     5.419927     20   UNK      39
178    H6     1    h3           h_1    0.043000   0.537095     0.483830     5.227084     20   UNK      40
179    H7     1    h3           h_1    0.043000   1.852201    -0.170864     6.305867     20   UNK      40
180    H8     1    h4           h_1p   0.338800  -0.917958    -0.488276     6.874736     20   UNK      40
160
1      2      1     
3      2      1     
1      4      1     
1      5      1     
1      6      1     
2      7      1     
2      8      1     
3      9      1     
10     11     1     
12     11     1     
10     13     1     
10     14     1     
10     15     1     
11     16     1     
11     17     1     
12     18     1     
19     20     1     
21     20     1     
19     22     1     
19     23     1     
19     24     1     
20     25     1     
20     26     1     
21     27     1     
28     29     1     
30     29     1     
28     31     1     
28     32     1     
28     33     1     
29     34     1     
29     35     1     
30     36     1     
37     38     1     
39     38     1     
37     40     1     
37     41     1     
37     42     1     
38     43     1     
38     44     1     
39     45     1     
46     47     1     
48     47     1     
46     49     1     
46     50     1     
46     51     1     
47     52     1     
47     53     1     
48     54     1     
55     56     1     
57     56     1     
55     58     1     
55     59     1     
55     60     1     
56     61     1     
56     62     1     
57     63     1     
64     65     1     
66     65     1     
64     67     1     
64     68     1     
64     69     1     
65     70     1     
65     71     1     
66     72     1     
73     74     1     
75     74     1     
73     76     1     
73     77     1     
73     78     1     
74     79     1     
74     80     1     
75     81     1     
82     83     1     
84     83     1     
82     85     1     
82     86     1     
82     87     1     
83     88     1     
83     89     1     
84     90     1     
91     92     1     
93     92     1     
91     94     1     
91     95     1     
91     96     1     
92     97     1     
92     98     1     
93     99     1     
100    101    1     
102    101    1     
100    103    1     
100    104    1     
100    105    1     
101    106    1     
101    107    1     
102    108    1     
109    110    1     
111    110    1     
109    112    1     
109    113    1     
109    114    1     
110    115    1     
110    116    1     
111    117    1     
118    119    1     
120    119    1     
118    121    1     
118    122    1     
118    123    1     
119    124    1     
119    125    1     
120    126    1     
127    128    1     
129    128    1     
127    130    1     
127    131    1     
127    132    1     
128    133    1     
128    134    1     
129    135    1     
136    137    1     
138    137    1     
136    139    1     
136    140    1     
136    141    1     
137    142    1     
137    143    1     
138    144    1     
145    146    1     
147    146    1     
145    148    1     
145    149    1     
145    150    1     
146    151    1     
146    152    1     
147    153    1     
154    155    1     
156    155    1     
154    157    1     
154    158    1     
154    159    1     
155    160    1     
155    161    1     
156    162    1     
163    164    1     
165    164    1     
163    166    1     
163    167    1     
163    168    1     
164    169    1     
164    170    1     
165    171    1     
172    173    1     
174    173    1     
172    175    1     
172    176    1     
172    177    1     
173    178    1     
173    179    1     
174    180    1     
